GENERAL INFO

Title: 000137307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 N 2 O 4 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1500.12069143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0132 2.6819 -1.2392 2.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2169 -141.5682 -157.7301 -11.1302 1.9393 -3.1251

JOB |

Energies

Energy Value Units
SCF Done: -1500.12066584 Eh
Zero-point correction 0.262074 Eh
Thermal correction to Energy 0.283069 Eh
Thermal correction to Enthalpy 0.284014 Eh
Thermal correction to Gibbs Free Energy 0.206594 Eh
Sum of electronic and zero-point Energies -1499.858592 Eh
Sum of electronic and thermal Energies -1499.837596 Eh
Sum of electronic and thermal Enthalpies -1499.836652 Eh
Sum of electronic and thermal Free Energies -1499.914072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0443 -2.7888 -0.9741 2.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4009 -140.9878 -157.9021 -11.3487 1.9430 1.2951

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