GENERAL INFO

Title: 000010842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 2 O 4 S 2
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: -1667.19775326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 5.3441 0.0002 5.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6871 -150.7505 -128.9178 0.0058 13.4446 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1667.19774940 Eh
Zero-point correction 0.182455 Eh
Thermal correction to Energy 0.200532 Eh
Thermal correction to Enthalpy 0.201476 Eh
Thermal correction to Gibbs Free Energy 0.132641 Eh
Sum of electronic and zero-point Energies -1667.015294 Eh
Sum of electronic and thermal Energies -1666.997217 Eh
Sum of electronic and thermal Enthalpies -1666.996273 Eh
Sum of electronic and thermal Free Energies -1667.065108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -5.3440 0.0000 5.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5407 -154.5213 -129.0644 -0.0056 -13.3165 0.0015

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