| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=C(S[C@H]2[C@@H]1C(=O)N([C@@H](N2)SCc3[nH]c(=O)c4ccc(cc4n3)C(=O)[O-])CCOC)C |
| Molar mass | 489.12664 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.89834 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.493932 |
| InChI | InChI=1/C22H25N4O5S2/c1-4-13-11(2)33-19-17(13)20(28)26(7-8-31-3)22(25-19)32-10-16-23-15-9-12(21(29)30)5-6-14(15)18(27)24-16/h5-6,9,17,19,22,25H,4,7-8,10H2,1-3H3,(H,23,24,27)/t17-,19+,22-/m1/s1/f/h24H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2234.363354 |
| Input SMILES | COCCN1[C@H](SCc2nc3cc(ccc3c(=O)[nH]2)C(=O)[O-])N[C@@H]2[C@H](C1=O)C(=C(S2)C)CC |
| Number of orbitals | 553 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C22H25N4O5S2/c1-4-13-11(2)33-19-17(13)20(28)26(7-8-31-3)22(25-19)32-10-16-23-15-9-12(21(29)30)5-6-14(15)18(27)24-16/h5-6,9,17,19,22,25H,4,7-8,10H2,1-3H3,(H,23,24,27)/t17-,19+,22-/m1/s1 |
| Total Energy | -2234.33311 |
| Entropy | 3.292604D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2234.332166 |
| Standard InChI Key | InChIKey=OMJWSWZCKVEQTJ-ZWCUEREDSA-N |
| Final Isomeric SMILES | CCC1=C(C)S[C@@H]2N[C@@H](SCC3=N[C]4[CH][C]([CH][CH][C]4C(=O)N3)[C](=O)=O)N(CCOC)C(=O)[C@H]12 |
| SMILES | COCCN1[C@H](SCC2=N[C]3[C]([CH][CH][C]([CH]3)[C](=O)=O)C(=O)N2)N[C@@H]2[C@H](C1=O)C(=C(S2)C)CC |
| Gibbs energy | -2234.430335 |
| Thermal correction to Energy | 0.524176 |
| Thermal correction to Enthalpy | 0.52512 |
| Thermal correction to Gibbs energy | 0.426951 |
