| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)CC(=O)N(CCC[NH+]2CCOCC2)c3nc4c(c(ccc4s3)C)C |
| Molar mass | 452.23717 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.65072 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.608228 |
| InChI | InChI=1/C26H34N3O2S/c1-18-6-8-22(16-20(18)3)17-24(30)29(11-5-10-28-12-14-31-15-13-28)26-27-25-21(4)19(2)7-9-23(25)32-26/h6-9,16,28H,5,10-15,17H2,1-4H3 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1714.173804 |
| Input SMILES | O=C(N(c1sc2c(n1)c(C)c(cc2)C)CCC[NH+]1CCOCC1)Cc1ccc(c(c1)C)C |
| Number of orbitals | 552 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C26H34N3O2S/c1-18-6-8-22(16-20(18)3)17-24(30)29(11-5-10-28-12-14-31-15-13-28)26-27-25-21(4)19(2)7-9-23(25)32-26/h6-9,16,28H,5,10-15,17H2,1-4H3 |
| Total Energy | -1714.143766 |
| Entropy | 3.323528D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1714.142821 |
| Standard InChI Key | InChIKey=ATGTXPQADZMBFW-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C)CC(=O)N(CCC[NH]2CCOCC2)C3=N[C]4[C](C)[C](C)[CH][CH][C]4S3 |
| SMILES | O=C(N(C1=N[C]2[C]([CH][CH][C]([C]2C)C)S1)CCC[NH]1CCOCC1)C[C]1[CH][CH][C]([C]([CH]1)C)C |
| Gibbs energy | -1714.241912 |
| Thermal correction to Energy | 0.638266 |
| Thermal correction to Enthalpy | 0.63921 |
| Thermal correction to Gibbs energy | 0.54012 |
