| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1cccs1)[NH+](C)Cc2ccc(c(=O)[nH]2)C(=O)NCC3(CCCCC3)N4CCOCC4 |
| Molar mass | 473.25864 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.76554 |
| Number of basis functions | 573 |
| Zero Point Vibrational Energy | 0.656761 |
| InChI | InChI=1/C25H37N4O3S/c1-19(22-7-6-16-33-22)28(2)17-20-8-9-21(24(31)27-20)23(30)26-18-25(10-4-3-5-11-25)29-12-14-32-15-13-29/h6-9,16,19,28H,3-5,10-15,17-18H2,1-2H3,(H,26,30)(H,27,31)/t19-/m1/s1/f/h26-27H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1807.263183 |
| Input SMILES | C[NH+]([C@@H](c1cccs1)C)Cc1ccc(c(=O)[nH]1)C(=O)NCC1(CCCCC1)N1CCOCC1 |
| Number of orbitals | 573 |
| Number of virtual orbitals | 446 |
| Standard InChI | InChI=1S/C25H37N4O3S/c1-19(22-7-6-16-33-22)28(2)17-20-8-9-21(24(31)27-20)23(30)26-18-25(10-4-3-5-11-25)29-12-14-32-15-13-29/h6-9,16,19,28H,3-5,10-15,17-18H2,1-2H3,(H,26,30)(H,27,31)/t19-/m1/s1 |
| Total Energy | -1807.23338 |
| Entropy | 3.250713D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1807.232436 |
| Standard InChI Key | InChIKey=CLHALPXNROURJD-LJQANCHMSA-N |
| Final Isomeric SMILES | C[C@@H]([NH](C)CC1=CC=C(C(=O)NCC2(CCCCC2)N3CCOCC3)C(=O)N1)c4sccc4 |
| SMILES | C[NH]([C@@H](C1=[CH][CH]=[CH]S1)C)CC1=[CH][CH]=C(C(=O)N1)[C]([NH]CC1(CCCCC1)N1CCOCC1)=O |
| Gibbs energy | -1807.329356 |
| Thermal correction to Energy | 0.686564 |
| Thermal correction to Enthalpy | 0.687508 |
| Thermal correction to Gibbs energy | 0.590588 |
