| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C[C@H]2[C@@H](CO1)C(=S)[NH+]=C(N2CCCCCc3[nH]c4ccccc4n3)c5ccccc5)C |
| Molar mass | 461.23751 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.42838 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.606541 |
| InChI | InChI=1/C27H33N4OS/c1-27(2)17-23-20(18-32-27)26(33)30-25(19-11-5-3-6-12-19)31(23)16-10-4-7-15-24-28-21-13-8-9-14-22(21)29-24/h3,5-6,8-9,11-14,20,23H,4,7,10,15-18H2,1-2H3,(H,28,29)(H,30,33)/t20-,23+/m1/s1/f/h28,30H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1731.056044 |
| Input SMILES | S=C1[NH+]=C(c2ccccc2)N([C@@H]2[C@H]1COC(C2)(C)C)CCCCCc1nc2c([nH]1)cccc2 |
| Number of orbitals | 565 |
| Number of virtual orbitals | 442 |
| Standard InChI | InChI=1S/C27H33N4OS/c1-27(2)17-23-20(18-32-27)26(33)30-25(19-11-5-3-6-12-19)31(23)16-10-4-7-15-24-28-21-13-8-9-14-22(21)29-24/h3,5-6,8-9,11-14,20,23H,4,7,10,15-18H2,1-2H3,(H,28,29)(H,30,33)/t20-,23+/m1/s1 |
| Total Energy | -1731.027867 |
| Entropy | 3.120577D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1731.026923 |
| Standard InChI Key | InChIKey=AWBURDKJXSBFMZ-OFNKIYASSA-N |
| Final Isomeric SMILES | CC1(C)C[C@H]2[C@@H](CO1)C(=S)N[C]([C]3[CH][CH][CH][CH][CH]3)N2CCCCCC4=N[C]5[CH][CH][CH][CH][C]5N4 |
| SMILES | S=C1[NH][C]([N]([C@@H]2[C@H]1COC(C2)(C)C)CCCCCC1=[N][C]2[C]([CH][CH][CH][CH]2)N1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1731.119963 |
| Thermal correction to Energy | 0.634718 |
| Thermal correction to Enthalpy | 0.635662 |
| Thermal correction to Gibbs energy | 0.542622 |
