| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(n1)[C@@H]2[C@H]3C(=c4ccccc4=[NH+]3)CCN2Cc5ccc(s5)C[NH+]6CCCC6 |
| Molar mass | 444.23477 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.24418 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.591736 |
| InChI | InChI=1/C27H32N4S/c1-19-7-6-10-25(28-19)27-26-23(22-8-2-3-9-24(22)29-26)13-16-31(27)18-21-12-11-20(32-21)17-30-14-4-5-15-30/h2-3,6-12,26-27,29-30H,4-5,13-18H2,1H3/t26-,27-/m1/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1655.321726 |
| Input SMILES | Cc1cccc(n1)[C@H]1N(CCC2=c3c(=[NH+][C@@H]12)cccc3)Cc1ccc(s1)C[NH+]1CCCC1 |
| Number of orbitals | 548 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C27H32N4S/c1-19-7-6-10-25(28-19)27-26-23(22-8-2-3-9-24(22)29-26)13-16-31(27)18-21-12-11-20(32-21)17-30-14-4-5-15-30/h2-3,6-12,26-27,29-30H,4-5,13-18H2,1H3/t26-,27-/m1/s1 |
| Total Energy | -1655.294756 |
| Entropy | 3.037397D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1655.293812 |
| Standard InChI Key | InChIKey=PLKSYNAPZYLDQY-KAYWLYCHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([N]1)[C@@H]2[C@@H]3N[C]4C=CC=CC4=C3CCN2Cc5sc(C[NH]6CCCC6)cc5 |
| SMILES | C[C]1[CH][CH][CH][C]([N]1)[C@H]1N(CCC2=[C]3[C]([NH][C@@H]12)[CH]=[CH][CH]=[CH]3)CC1=[CH][CH]=C(S1)C[NH]1CCCC1 |
| Gibbs energy | -1655.384372 |
| Thermal correction to Energy | 0.618706 |
| Thermal correction to Enthalpy | 0.61965 |
| Thermal correction to Gibbs energy | 0.52909 |
