| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC(=C)C)[C@@H]1CCc2c(sc3c2c(=O)n(cn3)Cc4cc5ccccc5nc4)C1 |
| Molar mass | 445.20621 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.16446 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.552372 |
| InChI | InChI=1/C26H29N4OS/c1-4-29(14-17(2)3)20-9-10-21-23(12-20)32-25-24(21)26(31)30(16-28-25)15-18-11-19-7-5-6-8-22(19)27-13-18/h5-8,11,13,16,20,29H,2,4,9-10,12,14-15H2,1,3H3/t20-/m1/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1690.893421 |
| Input SMILES | CC[NH+]([C@@H]1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cnc2c(c1)cccc2)CC(=C)C |
| Number of orbitals | 542 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C26H29N4OS/c1-4-29(14-17(2)3)20-9-10-21-23(12-20)32-25-24(21)26(31)30(16-28-25)15-18-11-19-7-5-6-8-22(19)27-13-18/h5-8,11,13,16,20,29H,2,4,9-10,12,14-15H2,1,3H3/t20-/m1/s1 |
| Total Energy | -1690.866925 |
| Entropy | 2.938957D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1690.865981 |
| Standard InChI Key | InChIKey=JGSCDLRMGGHSIA-HXUWFJFHSA-N |
| Final Isomeric SMILES | CC[NH](CC(C)=C)[C@@H]1CCC2=C(C1)S[C]3N=CN(CC4=C[C]5C=CC=C[C]5[N][CH]4)C(=O)[C]23 |
| SMILES | CC[NH]([C@@H]1CC[C]2=C(C1)S[C]1[C]2C(=O)N(C=[N]1)C[C]1[CH][N][C]2[C]([CH]=1)[CH]=[CH][CH]=[CH]2)CC(=C)C |
| Gibbs energy | -1690.953606 |
| Thermal correction to Energy | 0.578867 |
| Thermal correction to Enthalpy | 0.579812 |
| Thermal correction to Gibbs energy | 0.492186 |
