| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C)n1c(=O)c(c([nH]c1=S)[O-])C(c2cccc[nH+]2)c3c([nH]c(=S)n(c3=O)[C@@H](C)CC)[O-] |
| Molar mass | 488.14262 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.00635 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.507505 |
| InChI | InChI=1/C22H28N5O4S2/c1-5-11(3)26-19(30)15(17(28)24-21(26)32)14(13-9-7-8-10-23-13)16-18(29)25-22(33)27(20(16)31)12(4)6-2/h7-12,14,23H,5-6H2,1-4H3,(H2,24,28,32)(H2,25,29,33)/t11-,12+,14-/f/h24-25,32-33H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2214.586334 |
| Input SMILES | CC[C@H](n1c(=S)[nH]c(c(c1=O)C(c1c([O-])[nH]c(=S)n(c1=O)[C@H](CC)C)c1cccc[nH+]1)[O-])C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C22H28N5O4S2/c1-5-11(3)26-19(30)15(17(28)24-21(26)32)14(13-9-7-8-10-23-13)16-18(29)25-22(33)27(20(16)31)12(4)6-2/h7-12,14,23H,5-6H2,1-4H3,(H2,24,28,32)(H2,25,29,33)/t11-,12+,14- |
| Total Energy | -2214.556253 |
| Entropy | 3.173738D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2214.555309 |
| Standard InChI Key | InChIKey=CFIOZNUPARNBFH-DABQJJPHSA-N |
| Final Isomeric SMILES | CC[C@H](C)N1[C]([O])[C]([C@H]([C]2[CH][CH]C=CN2)[C]3C(=O)N[C](S)N([C@H](C)CC)C3=O)C(=O)N[C]1S |
| SMILES | CC[C@H]([N]1[C](S)[NH][C]([C]([C]1=O)[C@H]([C]1[C](=O)[NH][C]([N]([C]1[O])[C@H](CC)C)S)[C]1[NH][CH]=[CH][CH][CH]1)=O)C |
| Gibbs energy | -2214.649934 |
| Thermal correction to Energy | 0.537587 |
| Thermal correction to Enthalpy | 0.538531 |
| Thermal correction to Gibbs energy | 0.443906 |
