| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc([nH+]c2c1cc(cc2)NC(=S)NCC[NH+]3CCc4ccccc4C3)N5CCCC5 |
| Molar mass | 447.24567 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.0567 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.606377 |
| InChI | InChI=1/C26H34N5S/c1-19-16-25(31-12-4-5-13-31)29-24-9-8-22(17-23(19)24)28-26(32)27-11-15-30-14-10-20-6-2-3-7-21(20)18-30/h2-3,6-9,16-17,27-30,32H,4-5,10-15,18H2,1H3 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1672.558352 |
| Input SMILES | S=C(Nc1ccc2c(c1)c(C)cc([nH+]2)N1CCCC1)NCC[NH+]1CCc2c(C1)cccc2 |
| Number of orbitals | 550 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C26H34N5S/c1-19-16-25(31-12-4-5-13-31)29-24-9-8-22(17-23(19)24)28-26(32)27-11-15-30-14-10-20-6-2-3-7-21(20)18-30/h2-3,6-9,16-17,27-30,32H,4-5,10-15,18H2,1H3 |
| Total Energy | -1672.531066 |
| Entropy | 3.020292D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1672.530122 |
| Standard InChI Key | InChIKey=KIXPXBVWYZNYMU-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1=C[C](N[C]2[CH][CH][C]([CH][C]12)N[C](S)NCC[NH]3CC[C]4[CH][CH][CH][CH][C]4C3)N5CCCC5 |
| SMILES | S[C]([NH][C]1[CH][CH][C]2[C]([CH]1)[C](=[CH][C]([N]1CCCC1)N2)C)NCC[NH]1CC[C]2[C]([CH][CH][CH][CH]2)C1 |
| Gibbs energy | -1672.620172 |
| Thermal correction to Energy | 0.633663 |
| Thermal correction to Enthalpy | 0.634607 |
| Thermal correction to Gibbs energy | 0.544557 |
