| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)[C@H]1[C@H](SC=C1c2ccc(o2)C)NC(=O)CSc3nc(c(nn3)CCC(=O)[O-])[O-] |
| Molar mass | 492.07734 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.40418 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.424747 |
| InChI | InChI=1/C20H20N4O7S2/c1-3-30-19(29)16-11(13-6-4-10(2)31-13)8-32-18(16)21-14(25)9-33-20-22-17(28)12(23-24-20)5-7-15(26)27/h4,6,8,16,18H,3,5,7,9H2,1-2H3,(H,21,25)/t16-,18+/m1/s1/f/h21H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2305.431167 |
| Input SMILES | CCOC(=O)[C@H]1[C@H](SC=C1c1ccc(o1)C)NC(=O)CSc1nnc(c(n1)[O-])CCC(=O)[O-] |
| Number of orbitals | 543 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C20H20N4O7S2/c1-3-30-19(29)16-11(13-6-4-10(2)31-13)8-32-18(16)21-14(25)9-33-20-22-17(28)12(23-24-20)5-7-15(26)27/h4,6,8,16,18H,3,5,7,9H2,1-2H3,(H,21,25)/t16-,18+/m1/s1 |
| Total Energy | -2305.400718 |
| Entropy | 3.307731D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2305.399774 |
| Standard InChI Key | InChIKey=NKUIKADUVZLADK-AEFFLSMTSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@H]1[C@@H](NC(=O)CS[C]2[N]N=C(CC[C]([O])[O])C(=O)[N]2)SC=C1c3oc(C)cc3 |
| SMILES | CCOC(=O)[C@H]1[C@H](SC=C1C1=[CH][CH]=C(O1)C)NC(=O)CS[C]1[N]N=C([C]([N]1)=O)CC[C]([O])[O] |
| Gibbs energy | -2305.498394 |
| Thermal correction to Energy | 0.455197 |
| Thermal correction to Enthalpy | 0.456141 |
| Thermal correction to Gibbs energy | 0.357521 |
