| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2csc3c2c(nc(n3)SCC(=O)N4CCCC4)N5CC[NH+](CC5)CC(=O)N6CC6 |
| Molar mass | 523.19499 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.61834 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.596158 |
| InChI | InChI=1/C26H31N6O2S2/c33-21(31-14-15-31)16-29-10-12-32(13-11-29)24-23-20(19-6-2-1-3-7-19)17-35-25(23)28-26(27-24)36-18-22(34)30-8-4-5-9-30/h1-3,6-7,17,29H,4-5,8-16,18H2 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2273.263906 |
| Input SMILES | O=C(N1CCCC1)CSc1nc(N2CC[NH+](CC2)CC(=O)N2CC2)c2c(n1)scc2c1ccccc1 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C26H31N6O2S2/c33-21(31-14-15-31)16-29-10-12-32(13-11-29)24-23-20(19-6-2-1-3-7-19)17-35-25(23)28-26(27-24)36-18-22(34)30-8-4-5-9-30/h1-3,6-7,17,29H,4-5,8-16,18H2 |
| Total Energy | -2273.232901 |
| Entropy | 3.340198D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2273.231957 |
| Standard InChI Key | InChIKey=OIFGXLZONQFLEV-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(CS[C]1[N][C]2SC=C([C]3[CH][CH][CH][CH][CH]3)[C]2[C]([N]1)N4CC[NH](CC4)CC(=O)N5CC5)N6CCCC6 |
| SMILES | O=C(N1CC1)C[NH]1CCN(CC1)[C]1[N][C]([N][C]2[C]1[C](=CS2)[C]1[CH][CH][CH][CH][CH]1)SC[C]([N]1CCCC1)=O |
| Gibbs energy | -2273.331545 |
| Thermal correction to Energy | 0.627163 |
| Thermal correction to Enthalpy | 0.628107 |
| Thermal correction to Gibbs energy | 0.528518 |
