| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)CC(=O)N(CCC[NH+](C)C)c2nc3c(ccc(c3s2)C)C |
| Molar mass | 410.22661 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69861 |
| Number of basis functions | 503 |
| Zero Point Vibrational Energy | 0.562776 |
| InChI | InChI=1/C24H32N3OS/c1-16-10-11-20(14-19(16)4)15-21(28)27(13-7-12-26(5)6)24-25-22-17(2)8-9-18(3)23(22)29-24/h8-11,14,26H,7,12-13,15H2,1-6H3 |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1562.461475 |
| Input SMILES | C[NH+](CCCN(c1nc2c(s1)c(C)ccc2C)C(=O)Cc1ccc(c(c1)C)C)C |
| Number of orbitals | 503 |
| Number of virtual orbitals | 393 |
| Standard InChI | InChI=1S/C24H32N3OS/c1-16-10-11-20(14-19(16)4)15-21(28)27(13-7-12-26(5)6)24-25-22-17(2)8-9-18(3)23(22)29-24/h8-11,14,26H,7,12-13,15H2,1-6H3 |
| Total Energy | -1562.432873 |
| Entropy | 3.128392D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1562.431929 |
| Standard InChI Key | InChIKey=GHCXICPHYNVONB-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C)CC(=O)N(CCC[NH](C)C)C2=N[C]3[C](C)[CH][CH][C](C)[C]3S2 |
| SMILES | C[NH](CCCN([C]1=N[C]2[C]([C]([CH][CH][C]2C)C)S1)C(=O)C[C]1[CH][CH][C]([C]([CH]1)C)C)C |
| Gibbs energy | -1562.525202 |
| Thermal correction to Energy | 0.591378 |
| Thermal correction to Enthalpy | 0.592322 |
| Thermal correction to Gibbs energy | 0.499049 |
