| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)c(=O)cc(o2)C(=O)Nc3c(c4c(s3)CCCC4)C(=O)NCCCOC |
| Molar mass | 454.15624 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.84663 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.505413 |
| InChI | InChI=1/C24H26N2O5S/c1-14-8-9-18-16(12-14)17(27)13-19(31-18)22(28)26-24-21(23(29)25-10-5-11-30-2)15-6-3-4-7-20(15)32-24/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,25,29)(H,26,28)/f/h25-26H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1804.23244 |
| Input SMILES | COCCCNC(=O)c1c(NC(=O)c2cc(=O)c3c(o2)ccc(c3)C)sc2c1CCCC2 |
| Number of orbitals | 536 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C24H26N2O5S/c1-14-8-9-18-16(12-14)17(27)13-19(31-18)22(28)26-24-21(23(29)25-10-5-11-30-2)15-6-3-4-7-20(15)32-24/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,25,29)(H,26,28) |
| Total Energy | -1804.2035 |
| Entropy | 3.156364D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1804.202556 |
| Standard InChI Key | InChIKey=AVRLBUHNQFOEJE-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCCCNC(=O)[C]1[C](NC(=O)C2=CC(=O)[C]3[CH][C](C)[CH][CH][C]3O2)SC4=C1CCCC4 |
| SMILES | COCCCNC(=O)[C]1[C](SC2=[C]1CCCC2)NC(=O)C1=CC(=O)[C]2[C]([CH][CH][C]([CH]2)C)O1 |
| Gibbs energy | -1804.296663 |
| Thermal correction to Energy | 0.534353 |
| Thermal correction to Enthalpy | 0.535297 |
| Thermal correction to Gibbs energy | 0.44119 |
