| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[C@@H](c1nnc2n1CC[NH+](CC2)Cc3cc4ccccc4s3)NC(=O)c5ccco5 |
| Molar mass | 464.21202 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6812 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.569697 |
| InChI | InChI=1/C25H30N5O2S/c1-17(2)14-20(26-25(31)21-7-5-13-32-21)24-28-27-23-9-10-29(11-12-30(23)24)16-19-15-18-6-3-4-8-22(18)33-19/h3-8,13,15,17,20,29H,9-12,14,16H2,1-2H3,(H,26,31)/t20-/m0/s1/f/h26H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1782.866904 |
| Input SMILES | CC(C[C@@H](c1nnc2n1CC[NH+](CC2)Cc1cc2c(s1)cccc2)NC(=O)c1ccco1)C |
| Number of orbitals | 559 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C25H30N5O2S/c1-17(2)14-20(26-25(31)21-7-5-13-32-21)24-28-27-23-9-10-29(11-12-30(23)24)16-19-15-18-6-3-4-8-22(18)33-19/h3-8,13,15,17,20,29H,9-12,14,16H2,1-2H3,(H,26,31)/t20-/m0/s1 |
| Total Energy | -1782.838854 |
| Entropy | 3.102264D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1782.83791 |
| Standard InChI Key | InChIKey=RQBHDWOYJODUPN-FQEVSTJZSA-N |
| Final Isomeric SMILES | CC(C)C[C@H](NC(=O)c1occc1)[C]2[N]N=C3CC[NH](CCN23)CC4=C[C]5[CH][CH][CH][CH][C]5S4 |
| SMILES | CC(C[C@@H]([C]1[N][N]=C2N1CC[NH](CC2)CC1=[CH][C]2[C]([CH][CH][CH][CH]2)S1)NC(=O)C1=[CH][CH]=CO1)C |
| Gibbs energy | -1782.930404 |
| Thermal correction to Energy | 0.597747 |
| Thermal correction to Enthalpy | 0.598691 |
| Thermal correction to Gibbs energy | 0.506197 |
