| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)c1ccc(cc1)n2nc3cc(c(cc3n2)NC(=S)NC(=O)c4ccccc4)C |
| Molar mass | 459.19671 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.9522 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.528544 |
| InChI | InChI=1/C25H27N6OS/c1-4-30(5-2)19-11-13-20(14-12-19)31-28-22-15-17(3)21(16-23(22)29-31)26-25(33)27-24(32)18-9-7-6-8-10-18/h6-16,30H,4-5H2,1-3H3,(H2,26,27,32,33)/f/h26-27H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1760.74056 |
| Input SMILES | CC[NH+](c1ccc(cc1)n1nc2c(n1)cc(c(c2)C)NC(=S)NC(=O)c1ccccc1)CC |
| Number of orbitals | 553 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C25H27N6OS/c1-4-30(5-2)19-11-13-20(14-12-19)31-28-22-15-17(3)21(16-23(22)29-31)26-25(33)27-24(32)18-9-7-6-8-10-18/h6-16,30H,4-5H2,1-3H3,(H2,26,27,32,33) |
| Total Energy | -1760.711921 |
| Entropy | 3.147610D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1760.710977 |
| Standard InChI Key | InChIKey=ZCBDHQSHZSEWJB-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[NH](CC)[C]1[CH][CH][C]([CH][CH]1)N2[N][C]3C=C(C)C(=C[C]3[N]2)NC(=S)NC(=O)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CC[NH]([C]1[CH][CH][C]([CH][CH]1)[N@@]1[N][C]2[C]([N]1)[CH]=[C]([C](=[CH]2)C)NC(=S)NC(=O)[C]1[CH][CH][CH][CH][CH]1)CC |
| Gibbs energy | -1760.804823 |
| Thermal correction to Energy | 0.557182 |
| Thermal correction to Enthalpy | 0.558126 |
| Thermal correction to Gibbs energy | 0.46428 |
