| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC[NH+](CC1)[C@H](CNC(=O)[C@@H](CC2=c3ccccc3=[NH+]C2)NC(=O)C)c4cccs4 |
| Molar mass | 454.24025 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.3435 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.611927 |
| InChI | InChI=1/C25H34N4O2S/c1-17-9-11-29(12-10-17)23(24-8-5-13-32-24)16-27-25(31)22(28-18(2)30)14-19-15-26-21-7-4-3-6-20(19)21/h3-8,13,17,22-23,26,29H,9-12,14-16H2,1-2H3,(H,27,31)(H,28,30)/t22-,23-/m1/s1/f/h27-28H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1730.489253 |
| Input SMILES | CC1CC[NH+](CC1)[C@@H](c1cccs1)CNC(=O)[C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)C |
| Number of orbitals | 552 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C25H34N4O2S/c1-17-9-11-29(12-10-17)23(24-8-5-13-32-24)16-27-25(31)22(28-18(2)30)14-19-15-26-21-7-4-3-6-20(19)21/h3-8,13,17,22-23,26,29H,9-12,14-16H2,1-2H3,(H,27,31)(H,28,30)/t22-,23-/m1/s1 |
| Total Energy | -1730.459815 |
| Entropy | 3.219084D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1730.45887 |
| Standard InChI Key | InChIKey=OXKOGYPHRBCWDC-DHIUTWEWSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[NH](CC1)[C@H](CNC(=O)[C@@H](CC2=C3C=CC=C[C]3NC2)NC(C)=O)c4sccc4 |
| SMILES | C[C@@H]1CC[NH](CC1)[C@@H](C1=[CH][CH]=CS1)CNC(=O)[C@@H](CC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)NC(=O)C |
| Gibbs energy | -1730.554847 |
| Thermal correction to Energy | 0.641365 |
| Thermal correction to Enthalpy | 0.642309 |
| Thermal correction to Gibbs energy | 0.546332 |
