Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | Cc1ccc(c(c1)C)Oc2c(c(=O)n3ccccc3n2)/C=C/4\C(=O)N(C(=S)S4)CCCCCC(=O)[O-] |
Molar mass | 524.13139 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 7.76607 |
Number of basis functions | 600 |
Zero Point Vibrational Energy | 0.519106 |
InChI | InChI=1/C26H26N3O5S2/c1-16-10-11-19(17(2)14-16)34-23-18(24(32)28-12-7-5-8-21(28)27-23)15-20-25(33)29(26(35)36-20)13-6-3-4-9-22(30)31/h5,7-8,10-12,14-15,28H,3-4,6,9,13H2,1-2H3,(H,27,32)/b20-15+/f/h27H |
Number of occupied orbitals | 138 |
Energy at 0K | -2331.788293 |
Input SMILES | [O-]C(=O)CCCCCN1C(=S)S/C(=C/c2c(Oc3ccc(cc3C)C)nc3n(c2=O)cccc3)/C1=O |
Number of orbitals | 600 |
Number of virtual orbitals | 462 |
Standard InChI | InChI=1S/C26H26N3O5S2/c1-16-10-11-19(17(2)14-16)34-23-18(24(32)28-12-7-5-8-21(28)27-23)15-20-25(33)29(26(35)36-20)13-6-3-4-9-22(30)31/h5,7-8,10-12,14-15,28H,3-4,6,9,13H2,1-2H3,(H,27,32)/b20-15+ |
Total Energy | -2331.75511 |
Entropy | 3.619386D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -2331.754166 |
Standard InChI Key | InChIKey=QUFNKGSDYBJTIR-HMMYKYKNSA-N |
Final Isomeric SMILES | C[C]1[CH][CH][C](O[C]2N[C]3[CH][CH]C=C[NH]3C(=O)[C]2/C=C4/SC(=S)N(CCCCC[C]([O])[O])C4=O)[C](C)[CH]1 |
SMILES | [O][C]([O])CCCCC[N]1[C](=S)S/C(=C/[C]2[C](N[C]3[CH][CH][CH]=C[NH]3C2=O)O[C]2[CH][CH][C]([CH][C]2C)C)/C1=O |
Gibbs energy | -2331.862078 |
Thermal correction to Energy | 0.552289 |
Thermal correction to Enthalpy | 0.553233 |
Thermal correction to Gibbs energy | 0.445321 |