| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)c2n[nH]c(=S)n2CC(=O)NCC3(CCCC3)c4ccc5c(c4)OCCO5 |
| Molar mass | 464.18821 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.06651 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.542558 |
| InChI | InChI=1/C25H29N4O3S/c1-17-4-6-18(7-5-17)23-27-28-24(33)29(23)15-22(30)26-16-25(10-2-3-11-25)19-8-9-20-21(14-19)32-13-12-31-20/h4-9,14,28,33H,2-3,10-13,15-16H2,1H3,(H,26,30)/f/h26H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1802.378214 |
| Input SMILES | O=C(Cn1c(=S)[nH]nc1c1ccc(cc1)C)NCC1(CCCC1)c1ccc2c(c1)OCCO2 |
| Number of orbitals | 555 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C25H29N4O3S/c1-17-4-6-18(7-5-17)23-27-28-24(33)29(23)15-22(30)26-16-25(10-2-3-11-25)19-8-9-20-21(14-19)32-13-12-31-20/h4-9,14,28,33H,2-3,10-13,15-16H2,1H3,(H,26,30) |
| Total Energy | -1802.350529 |
| Entropy | 3.125239D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1802.349585 |
| Standard InChI Key | InChIKey=ZJAKNSKYTDTIEX-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)C2=NN[C](S)N2CC(=O)NCC3(CCCC3)[C]4[CH][CH][C]5OCCO[C]5[CH]4 |
| SMILES | O=C(CN1[C](S)[NH]N=C1[C]1[CH][CH][C]([CH][CH]1)C)NCC1(CCCC1)[C]1[CH][CH][C]2[C]([CH]1)OCCO2 |
| Gibbs energy | -1802.442764 |
| Thermal correction to Energy | 0.570242 |
| Thermal correction to Enthalpy | 0.571186 |
| Thermal correction to Gibbs energy | 0.478008 |
