| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCN(c1nc2ccc(cc2s1)SC)C(=O)Cc3ccc(cc3)SCC |
| Molar mass | 474.17075 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.08338 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.567036 |
| InChI | InChI=1/C24H32N3OS3/c1-5-26(6-2)14-15-27(23(28)16-18-8-10-19(11-9-18)30-7-3)24-25-21-13-12-20(29-4)17-22(21)31-24/h8-13,17,26H,5-7,14-16H2,1-4H3 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2357.462982 |
| Input SMILES | CCSc1ccc(cc1)CC(=O)N(c1nc2c(s1)cc(cc2)SC)CC[NH+](CC)CC |
| Number of orbitals | 541 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C24H32N3OS3/c1-5-26(6-2)14-15-27(23(28)16-18-8-10-19(11-9-18)30-7-3)24-25-21-13-12-20(29-4)17-22(21)31-24/h8-13,17,26H,5-7,14-16H2,1-4H3 |
| Total Energy | -2357.431641 |
| Entropy | 3.431863D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2357.430697 |
| Standard InChI Key | InChIKey=YCPXCJRHHYGGGY-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCS[C]1[CH][CH][C]([CH][CH]1)CC(=O)N(CC[NH](CC)CC)C2=N[C]3[CH][CH][C]([CH][C]3S2)SC |
| SMILES | CCS[C]1[CH][CH][C]([CH][CH]1)CC(=O)N([C]1=N[C]2[C]([CH][C]([CH][CH]2)SC)S1)CC[NH](CC)CC |
| Gibbs energy | -2357.533018 |
| Thermal correction to Energy | 0.598376 |
| Thermal correction to Enthalpy | 0.599321 |
| Thermal correction to Gibbs energy | 0.496999 |
