| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)[C@H]3O[C@@H](On2cc(CNC(=O)c1ccc(S(N)(=O)=O)cc1)nn2)[C@H](O)[C@@H](O)[C@@H]3O |
| Molar mass | 487.10091 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.87033 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.444509 |
| InChI | InChI=1/C17H21N5O10S/c1-30-16(27)14-12(24)11(23)13(25)17(31-14)32-22-7-9(20-21-22)6-19-15(26)8-2-4-10(5-3-8)33(18,28)29/h2-5,7,11-14,17,23-25H,6H2,1H3,(H,19,26)(H2,18,28,29)/t11-,12-,13+,14-,17-/m0/s1/f/h19H,18H2 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2073.738561 |
| Input SMILES | COC(=O)[C@H]1O[C@@H](On2nnc(c2)CNC(=O)c2ccc(cc2)S(=O)(=O)N)[C@@H]([C@H]([C@@H]1O)O)O |
| Number of orbitals | 541 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C17H21N5O10S/c1-30-16(27)14-12(24)11(23)13(25)17(31-14)32-22-7-9(20-21-22)6-19-15(26)8-2-4-10(5-3-8)33(18,28)29/h2-5,7,11-14,17,23-25H,6H2,1H3,(H,19,26)(H2,18,28,29)/t11-,12-,13+,14-,17-/m0/s1 |
| Total Energy | -2073.70836 |
| Entropy | 3.356029D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2073.707416 |
| Standard InChI Key | InChIKey=DDVHSMTXNFZEQH-LHLGERLTSA-N |
| Final Isomeric SMILES | COC(=O)[C@H]1O[C@@H](ON2[CH][C](CNC(=O)[C]3[CH][CH][C]([CH][CH]3)[S](N)(=O)=O)[N][N]2)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | COC(=O)[C@H]1O[C@@H](O[N]2[N][N][C]([CH]2)CNC(=O)[C]2[CH][CH][C]([CH][CH]2)S(=O)(=O)N)[C@@H]([C@H]([C@@H]1O)O)O |
| Gibbs energy | -2073.807476 |
| Thermal correction to Energy | 0.474709 |
| Thermal correction to Enthalpy | 0.475653 |
| Thermal correction to Gibbs energy | 0.375593 |
