GENERAL INFO

Title: 000007496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4359
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: -1667.19763063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2704 -4.6797 -0.7255 4.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7827 -141.6861 -124.2165 -3.1488 3.5951 -2.6153

JOB |

Energies

Energy Value Units
SCF Done: -1667.19761656 Eh
Zero-point correction 0.182209 Eh
Thermal correction to Energy 0.199488 Eh
Thermal correction to Enthalpy 0.200433 Eh
Thermal correction to Gibbs Free Energy 0.132830 Eh
Sum of electronic and zero-point Energies -1667.015407 Eh
Sum of electronic and thermal Energies -1666.998128 Eh
Sum of electronic and thermal Enthalpies -1666.997184 Eh
Sum of electronic and thermal Free Energies -1667.064787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3654 4.7072 0.1397 4.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2736 -144.5746 -124.2327 2.9455 -6.0010 0.0507

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