| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)[C@H]2C(=C(N=C3N2C(=CS3)/C=C(/NC[C@@H]4CCCO4)\[O-])C)C(=O)OC(C)C |
| Molar mass | 468.1957 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.11192 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.555328 |
| InChI | InChI=1/C25H30N3O4S/c1-15(2)32-24(30)22-17(4)27-25-28(23(22)18-8-5-7-16(3)11-18)19(14-33-25)12-21(29)26-13-20-9-6-10-31-20/h5,7-8,11-12,14-15,20,23,26H,6,9-10,13H2,1-4H3/t20-,23-/m0/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1823.951964 |
| Input SMILES | CC(OC(=O)C1=C(C)N=C2N([C@H]1c1cccc(c1)C)C(=CS2)/C=C(/NC[C@@H]1CCCO1)\[O-])C |
| Number of orbitals | 559 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C25H30N3O4S/c1-15(2)32-24(30)22-17(4)27-25-28(23(22)18-8-5-7-16(3)11-18)19(14-33-25)12-21(29)26-13-20-9-6-10-31-20/h5,7-8,11-12,14-15,20,23,26H,6,9-10,13H2,1-4H3/t20-,23-/m0/s1 |
| Total Energy | -1823.9209 |
| Entropy | 3.349421D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1823.919956 |
| Standard InChI Key | InChIKey=FXSDJJPOKCAIQV-REWPJTCUSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)[C@H]2[C]([C](C)[N][C]3SC=C([CH][C]([O])NC[C@@H]4CCCO4)N23)C(=O)OC(C)C |
| SMILES | CC(O[C]([C]1[C]([N][C]2[N]([C@H]1[C]1[CH][CH][CH][C]([CH]1)C)[C](=CS2)[CH][C]([O])NC[C@@H]1CCCO1)C)=O)C |
| Gibbs energy | -1824.019819 |
| Thermal correction to Energy | 0.586393 |
| Thermal correction to Enthalpy | 0.587337 |
| Thermal correction to Gibbs energy | 0.487473 |
