| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc(cc1)[C@H](c2cccs2)NC(=O)NC3CC[NH+](CC3)C4CC4 |
| Molar mass | 398.22661 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.2608 |
| Number of basis functions | 488 |
| Zero Point Vibrational Energy | 0.561287 |
| InChI | InChI=1/C23H32N3OS/c1-16(2)17-5-7-18(8-6-17)22(21-4-3-15-28-21)25-23(27)24-19-11-13-26(14-12-19)20-9-10-20/h3-8,15-16,19-20,22,26H,9-14H2,1-2H3,(H2,24,25,27)/t22-/m1/s1/f/h24-25H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1524.558572 |
| Input SMILES | O=C(N[C@@H](c1cccs1)c1ccc(cc1)C(C)C)NC1CC[NH+](CC1)C1CC1 |
| Number of orbitals | 488 |
| Number of virtual orbitals | 381 |
| Standard InChI | InChI=1S/C23H32N3OS/c1-16(2)17-5-7-18(8-6-17)22(21-4-3-15-28-21)25-23(27)24-19-11-13-26(14-12-19)20-9-10-20/h3-8,15-16,19-20,22,26H,9-14H2,1-2H3,(H2,24,25,27)/t22-/m1/s1 |
| Total Energy | -1524.53261 |
| Entropy | 2.942043D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1524.531666 |
| Standard InChI Key | InChIKey=NUKMGBMLKZVXQR-JOCHJYFZSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][C]([CH][CH]1)[C@@H](NC(=O)NC2CC[NH](CC2)C3CC3)c4sccc4 |
| SMILES | CC([C]1[CH][CH][C]([CH][CH]1)[C@H](C1=[CH][CH]=CS1)NC(=O)N[C@@H]1CC[N@H](CC1)C1CC1)C |
| Gibbs energy | -1524.619383 |
| Thermal correction to Energy | 0.587249 |
| Thermal correction to Enthalpy | 0.588193 |
| Thermal correction to Gibbs energy | 0.500476 |
