| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | NC(=N)c4cccc(OCCN3Cc2cc(c1ccccc1S(N)(=O)=O)ccc2C3=O)c4 |
| Molar mass | 450.13618 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.93154 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.457696 |
| InChI | InChI=1/C23H22N4O4S/c24-22(25)16-4-3-5-18(13-16)31-11-10-27-14-17-12-15(8-9-20(17)23(27)28)19-6-1-2-7-21(19)32(26,29)30/h1-9,12-13H,10-11,14H2,(H3,24,25)(H2,26,29,30)/f/h24H,25-26H2 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1798.026151 |
| Input SMILES | O=C1N(CCOc2cccc(c2)C(=N)N)Cc2c1ccc(c2)c1ccccc1S(=O)(=O)N |
| Number of orbitals | 528 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C23H22N4O4S/c24-22(25)16-4-3-5-18(13-16)31-11-10-27-14-17-12-15(8-9-20(17)23(27)28)19-6-1-2-7-21(19)32(26,29)30/h1-9,12-13H,10-11,14H2,(H3,24,25)(H2,26,29,30) |
| Total Energy | -1797.999625 |
| Entropy | 3.014624D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1797.998681 |
| Standard InChI Key | InChIKey=JALRSCURYNQKCV-UHFFFAOYSA-N |
| Final Isomeric SMILES | NC(=N)[C]1[CH][CH][CH][C]([CH]1)OCCN2C[C]3[CH][C]([CH][CH][C]3C2=O)[C]4[CH][CH][CH][CH][C]4[S](N)(=O)=O |
| SMILES | O=C1N(CCO[C]2[CH][CH][CH][C]([CH]2)C(=N)N)C[C]2[C]1[CH][CH][C]([CH]2)[C]1[CH][CH][CH][CH][C]1S(=O)(=O)N |
| Gibbs energy | -1798.088562 |
| Thermal correction to Energy | 0.484222 |
| Thermal correction to Enthalpy | 0.485166 |
| Thermal correction to Gibbs energy | 0.395284 |
