Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | c1ccc(c(c1)[N-]S(=O)(=O)c2cccc(c2)C(=O)Nc3ccc(cc3)N4CCCC4=O)Cl |
Molar mass | 468.07848 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 8.87628 |
Number of basis functions | 526 |
Zero Point Vibrational Energy | 0.414883 |
InChI | InChI=1/C23H19ClN3O4S/c24-20-7-1-2-8-21(20)26-32(30,31)19-6-3-5-16(15-19)23(29)25-17-10-12-18(13-11-17)27-14-4-9-22(27)28/h1-3,5-8,10-13,15H,4,9,14H2,(H,25,29)/f/h25H |
Number of occupied orbitals | 122 |
Energy at 0K | -2201.416541 |
Input SMILES | O=C1CCCN1c1ccc(cc1)NC(=O)c1cccc(c1)S(=O)(=O)[N-]c1ccccc1Cl |
Number of orbitals | 526 |
Number of virtual orbitals | 404 |
Standard InChI | InChI=1S/C23H19ClN3O4S/c24-20-7-1-2-8-21(20)26-32(30,31)19-6-3-5-16(15-19)23(29)25-17-10-12-18(13-11-17)27-14-4-9-22(27)28/h1-3,5-8,10-13,15H,4,9,14H2,(H,25,29) |
Total Energy | -2201.390498 |
Entropy | 3.032467D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -2201.389554 |
Standard InChI Key | InChIKey=YKNNJDUPYFDIMN-UHFFFAOYSA-N |
Final Isomeric SMILES | [O][S](=O)([N][C]1[CH][CH][CH][CH][C]1Cl)[C]2[CH][CH][CH][C]([CH]2)C(=O)N[C]3[CH][CH][C]([CH][CH]3)N4CCCC4=O |
SMILES | O=C1CCCN1[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C]1[CH][CH][CH][C]([CH]1)[S@@]([N][C]1[CH][CH][CH][CH][C]1Cl)([O])=O |
Gibbs energy | -2201.479967 |
Thermal correction to Energy | 0.440926 |
Thermal correction to Enthalpy | 0.44187 |
Thermal correction to Gibbs energy | 0.351456 |