| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2=[NH+]CC(=c2c1)CCNC(=O)CCC[C@@H]3N=N[C@@H](S3)C(=O)Nc4ccccc4C |
| Molar mass | 464.21202 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.50048 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.562768 |
| InChI | InChI=1/C25H30N5O2S/c1-16-10-11-21-19(14-16)18(15-27-21)12-13-26-22(31)8-5-9-23-29-30-25(33-23)24(32)28-20-7-4-3-6-17(20)2/h3-4,6-7,10-11,14,23,25,27H,5,8-9,12-13,15H2,1-2H3,(H,26,31)(H,28,32)/t23-,25+/m1/s1/f/h26,28H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1782.895581 |
| Input SMILES | O=C(NCCC1=c2cc(C)ccc2=[NH+]C1)CCC[C@@H]1N=N[C@@H](S1)C(=O)Nc1ccccc1C |
| Number of orbitals | 559 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C25H30N5O2S/c1-16-10-11-21-19(14-16)18(15-27-21)12-13-26-22(31)8-5-9-23-29-30-25(33-23)24(32)28-20-7-4-3-6-17(20)2/h3-4,6-7,10-11,14,23,25,27H,5,8-9,12-13,15H2,1-2H3,(H,26,31)(H,28,32)/t23-,25+/m1/s1 |
| Total Energy | -1782.865424 |
| Entropy | 3.412745D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1782.864479 |
| Standard InChI Key | InChIKey=GYTAUGCOTJLFHE-NOZRDPDXSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1NC(=O)[C@@H]2S[C@H](CCCC(=O)NCCC3=C4C=C(C)C=C[C]4NC3)N=N2 |
| SMILES | O=C(NCCC1=[C]2[CH]=[C]([CH]=[CH][C]2[NH]C1)C)CCC[C@@H]1N=N[C@@H](S1)C(=O)N[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -1782.96623 |
| Thermal correction to Energy | 0.592925 |
| Thermal correction to Enthalpy | 0.593869 |
| Thermal correction to Gibbs energy | 0.492118 |
