| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1C(=O)/[NH+]=c\2/c3c4c(sc3nc5n2CCCCC5)CCCC4)S(=O)(=O)N6CCOCC6 |
| Molar mass | 527.17867 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.97589 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.596447 |
| InChI | InChI=1/C26H31N4O4S2/c31-25(18-9-11-19(12-10-18)36(32,33)29-14-16-34-17-15-29)28-24-23-20-6-3-4-7-21(20)35-26(23)27-22-8-2-1-5-13-30(22)24/h9-12H,1-8,13-17H2,(H,28,31)/f/h28H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2314.038323 |
| Input SMILES | O=C(c1ccc(cc1)S(=O)(=O)N1CCOCC1)/[NH+]=c/1\n2CCCCCc2nc2c1c1CCCCc1s2 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C26H31N4O4S2/c31-25(18-9-11-19(12-10-18)36(32,33)29-14-16-34-17-15-29)28-24-23-20-6-3-4-7-21(20)35-26(23)27-22-8-2-1-5-13-30(22)24/h9-12H,1-8,13-17H2,(H,28,31) |
| Total Energy | -2314.008765 |
| Entropy | 3.159316D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2314.007821 |
| Standard InChI Key | InChIKey=URTWZEOJMVBXRI-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(N[C]1[C]2[C]([N][C]3CCCCCN13)SC4=C2CCCC4)[C]5[CH][CH][C]([CH][CH]5)[S](=O)(=O)N6CCOCC6 |
| SMILES | O=C([C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1CCOCC1)N[C]1[C]2[C]([N][C]3[N@@]1CCCCC3)SC1=[C]2CCCC1 |
| Gibbs energy | -2314.102016 |
| Thermal correction to Energy | 0.626005 |
| Thermal correction to Enthalpy | 0.626949 |
| Thermal correction to Gibbs energy | 0.532754 |
