Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | Cc1ccsc1C(=O)N2CCC[C@H](C2)COc3ccc(cc3)C[NH+](C)Cc4c(non4)C |
Molar mass | 455.21169 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 9.99602 |
Number of basis functions | 546 |
Zero Point Vibrational Energy | 0.571041 |
InChI | InChI=1/C24H31N4O3S/c1-17-10-12-32-23(17)24(29)28-11-4-5-20(14-28)16-30-21-8-6-19(7-9-21)13-27(3)15-22-18(2)25-31-26-22/h6-10,12,20,27H,4-5,11,13-16H2,1-3H3/t20-/m1/s1 |
Number of occupied orbitals | 121 |
Energy at 0K | -1765.908238 |
Input SMILES | C[NH+](Cc1nonc1C)Cc1ccc(cc1)OC[C@@H]1CCCN(C1)C(=O)c1sccc1C |
Number of orbitals | 546 |
Number of virtual orbitals | 425 |
Standard InChI | InChI=1S/C24H31N4O3S/c1-17-10-12-32-23(17)24(29)28-11-4-5-20(14-28)16-30-21-8-6-19(7-9-21)13-27(3)15-22-18(2)25-31-26-22/h6-10,12,20,27H,4-5,11,13-16H2,1-3H3/t20-/m1/s1 |
Total Energy | -1765.878993 |
Entropy | 3.248197D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1765.878049 |
Standard InChI Key | InChIKey=ZIPLSFYDJWBTTQ-HXUWFJFHSA-N |
Final Isomeric SMILES | C[NH](C[C]1[CH][CH][C]([CH][CH]1)OC[C@@H]2CCCN(C2)C(=O)c3sccc3C)Cc4nonc4C |
SMILES | C[NH](C[C]1=NON=[C]1C)C[C]1[CH][CH][C]([CH][CH]1)OC[C@@H]1CCCN(C1)C(=O)C1=[C]([CH]=[CH]S1)C |
Gibbs energy | -1765.974894 |
Thermal correction to Energy | 0.600286 |
Thermal correction to Enthalpy | 0.60123 |
Thermal correction to Gibbs energy | 0.504385 |