| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccn2c1nc(c(c2=O)/C=C/3\C(=O)N(C(=S)S3)C4CCCC4)N5C[C@@H](C[C@H](C5)C)C |
| Molar mass | 484.19667 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.85913 |
| Number of basis functions | 567 |
| Zero Point Vibrational Energy | 0.58487 |
| InChI | InChI=1/C25H33N4O2S2/c1-15-11-16(2)14-27(13-15)22-19(23(30)28-10-6-7-17(3)21(28)26-22)12-20-24(31)29(25(32)33-20)18-8-4-5-9-18/h6-7,10,12,15-16,18,28,32H,4-5,8-9,11,13-14H2,1-3H3,(H,26,30)/b20-12+/t15-,16-/m1/s1/f/h26H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2127.178761 |
| Input SMILES | C[C@@H]1C[C@@H](C)CN(C1)c1nc2c(C)cccn2c(=O)c1/C=C\1/SC(=S)N(C1=O)C1CCCC1 |
| Number of orbitals | 567 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C25H33N4O2S2/c1-15-11-16(2)14-27(13-15)22-19(23(30)28-10-6-7-17(3)21(28)26-22)12-20-24(31)29(25(32)33-20)18-8-4-5-9-18/h6-7,10,12,15-16,18,28,32H,4-5,8-9,11,13-14H2,1-3H3,(H,26,30)/b20-12+/t15-,16-/m1/s1 |
| Total Energy | -2127.149135 |
| Entropy | 3.130471D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2127.148191 |
| Standard InChI Key | InChIKey=CJWQVNKJOJXTEO-VTLGGBRFSA-N |
| Final Isomeric SMILES | C[C]1[CH]C=C[NH]2[C]1N[C]([C](\C=C3\S[C](S)N(C4CCCC4)C3=O)C2=O)N5C[C@H](C)C[C@@H](C)C5 |
| SMILES | C[C@@H]1C[C@@H](C)C[N@@](C1)[C]1[C]([C](=O)[NH]2[C]([C]([CH][CH]=C2)C)N1)/C=C\1/S[C]([N](C1=O)C1CCCC1)S |
| Gibbs energy | -2127.241526 |
| Thermal correction to Energy | 0.614496 |
| Thermal correction to Enthalpy | 0.61544 |
| Thermal correction to Gibbs energy | 0.522105 |
