Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | c1ccc(cc1)C2=CCC[C@H](C2)C[NH+]3CCC(=CC3)c4cccs4 |
Molar mass | 336.1786 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.3612 |
Number of basis functions | 416 |
Zero Point Vibrational Energy | 0.467009 |
InChI | InChI=1/C22H26NS/c1-2-7-19(8-3-1)21-9-4-6-18(16-21)17-23-13-11-20(12-14-23)22-10-5-15-24-22/h1-3,5,7-11,15,18,23H,4,6,12-14,16-17H2/t18-/m1/s1 |
Number of occupied orbitals | 90 |
Energy at 0K | -1299.507335 |
Input SMILES | c1ccc(cc1)C1=CCC[C@H](C1)C[NH+]1CCC(=CC1)c1cccs1 |
Number of orbitals | 416 |
Number of virtual orbitals | 326 |
Standard InChI | InChI=1S/C22H26NS/c1-2-7-19(8-3-1)21-9-4-6-18(16-21)17-23-13-11-20(12-14-23)22-10-5-15-24-22/h1-3,5,7-11,15,18,23H,4,6,12-14,16-17H2/t18-/m1/s1 |
Total Energy | -1299.487409 |
Entropy | 2.456046D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1299.486465 |
Standard InChI Key | InChIKey=JKGGGUVZXIIRPY-GOSISDBHSA-N |
Final Isomeric SMILES | [CH]1[CH][CH][C]([CH][CH]1)C2=CCC[C@@H](C[NH]3CCC(=CC3)c4sccc4)C2 |
SMILES | C1C[C@@H](C[NH]2CCC(=CC2)C2=[CH][CH]=[CH]S2)CC(=C1)[C]1[CH][CH][CH][CH][CH]1 |
Gibbs energy | -1299.559692 |
Thermal correction to Energy | 0.486934 |
Thermal correction to Enthalpy | 0.487878 |
Thermal correction to Gibbs energy | 0.414651 |