| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@@H](c2c([nH]c(=S)n(c2=O)CC=C)[O-])c3c(nc(=S)n(c3[O-])CC=C)[O-] |
| Molar mass | 467.08477 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.20309 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.407789 |
| InChI | InChI=1/C22H21N4O4S2/c1-4-10-25-19(29)15(17(27)23-21(25)31)14(13-8-6-12(3)7-9-13)16-18(28)24-22(32)26(11-5-2)20(16)30/h4-9,14,23,31H,1-2,10-11H2,3H3,(H,24,32)/t14-/m0/s1/f/h32H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2155.883441 |
| Input SMILES | C=CCn1c(=S)nc(c(c1[O-])[C@H](c1c([O-])[nH]c(=S)n(c1=O)CC=C)c1ccc(cc1)C)[O-] |
| Number of orbitals | 526 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C22H21N4O4S2/c1-4-10-25-19(29)15(17(27)23-21(25)31)14(13-8-6-12(3)7-9-13)16-18(28)24-22(32)26(11-5-2)20(16)30/h4-9,14,23,31H,1-2,10-11H2,3H3,(H,24,32)/t14-/m0/s1 |
| Total Energy | -2155.854957 |
| Entropy | 3.170787D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2155.854012 |
| Standard InChI Key | InChIKey=WGPQDLMAOLTVLC-AWEZNQCLSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H]([C]2[C]([O])[N][C](S)N(CC=C)[C]2[O])[C]3[C]([O])N[C](S)N(CC=C)C3=O |
| SMILES | C=CCN1[C]([N][C]([C]([C]1[O])[C@H]([C]1[C]([O])[NH][C]([N]([C]1=O)CC=C)S)[C]1[CH][CH][C]([CH][CH]1)C)[O])S |
| Gibbs energy | -2155.948549 |
| Thermal correction to Energy | 0.436273 |
| Thermal correction to Enthalpy | 0.437218 |
| Thermal correction to Gibbs energy | 0.342681 |
