| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCSc1nc2n(n1)[C@@H](C(=C(N2)C)C(=O)Nc3cccc(c3C)C)c4ccc(cc4)C(=O)[O-] |
| Molar mass | 462.15999 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.07739 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.483653 |
| InChI | InChI=1/C24H24N5O3S/c1-5-33-24-27-23-25-15(4)19(21(30)26-18-8-6-7-13(2)14(18)3)20(29(23)28-24)16-9-11-17(12-10-16)22(31)32/h6-12,20H,5H2,1-4H3,(H,26,30)(H,25,27,28)/t20-/m1/s1/f/h25-26H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1816.735085 |
| Input SMILES | CCSc1nn2c(n1)NC(=C([C@H]2c1ccc(cc1)C(=O)[O-])C(=O)Nc1cccc(c1C)C)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C24H24N5O3S/c1-5-33-24-27-23-25-15(4)19(21(30)26-18-8-6-7-13(2)14(18)3)20(29(23)28-24)16-9-11-17(12-10-16)22(31)32/h6-12,20H,5H2,1-4H3,(H,26,30)(H,25,27,28)/t20-/m1/s1 |
| Total Energy | -1816.705469 |
| Entropy | 3.229717D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1816.704525 |
| Standard InChI Key | InChIKey=GJMNDDNFFZCHGN-HXUWFJFHSA-N |
| Final Isomeric SMILES | CCS[C]1[N][C]2NC(=C([C@@H]([C]3[CH][CH][C]([CH][CH]3)[C](=O)=O)N2[N]1)C(=O)N[C]4[CH][CH][CH][C](C)[C]4C)C |
| SMILES | CCS[C]1[N][C]2[N@]([N]1)[C@H]([C]1[CH][CH][C]([CH][CH]1)[C](=O)=O)C(=C(N2)C)C(=O)N[C]1[CH][CH][CH][C]([C]1C)C |
| Gibbs energy | -1816.800819 |
| Thermal correction to Energy | 0.51327 |
| Thermal correction to Enthalpy | 0.514214 |
| Thermal correction to Gibbs energy | 0.417919 |
