| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c([nH]c1C(=O)[C@@H](C)Sc2nnc(n2[C@H](C(C)C)C(=O)[O-])c3cccs3)C)C(=O)OC |
| Molar mass | 489.12664 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.22379 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.488113 |
| InChI | InChI=1/C22H25N4O5S2/c1-10(2)17(20(28)29)26-19(14-8-7-9-32-14)24-25-22(26)33-13(5)18(27)16-11(3)15(12(4)23-16)21(30)31-6/h7-10,13,17,23H,1-6H3/t13-,17-/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2234.358949 |
| Input SMILES | COC(=O)c1c(C)[nH]c(c1C)C(=O)[C@H](Sc1nnc(n1[C@@H](C(=O)[O-])C(C)C)c1cccs1)C |
| Number of orbitals | 553 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C22H25N4O5S2/c1-10(2)17(20(28)29)26-19(14-8-7-9-32-14)24-25-22(26)33-13(5)18(27)16-11(3)15(12(4)23-16)21(30)31-6/h7-10,13,17,23H,1-6H3/t13-,17-/m1/s1 |
| Total Energy | -2234.326991 |
| Entropy | 3.345095D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2234.326047 |
| Standard InChI Key | InChIKey=QGHBNTCBGPWGJS-CXAGYDPISA-N |
| Final Isomeric SMILES | COC(=O)[C]1[C](C)N[C]([C]1C)C(=O)[C@@H](C)S[C]2[N][N][C](N2[C@H](C(C)C)C([O])=O)c3sccc3 |
| SMILES | COC(=O)[C]1[C]([NH][C]([C]1C)C(=O)[C@H](S[C]1[N][N][C]([N]1[C@@H]([C]([O])=O)C(C)C)C1=[CH][CH]=CS1)C)C |
| Gibbs energy | -2234.425781 |
| Thermal correction to Energy | 0.52007 |
| Thermal correction to Enthalpy | 0.521014 |
| Thermal correction to Gibbs energy | 0.42128 |
