GENERAL INFO

Title: 000082980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 3 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: -1325.61967837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0460 -3.6050 3.3646 7.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0739 -139.2947 -123.5623 3.6623 16.6849 1.3117

JOB |

Energies

Energy Value Units
SCF Done: -1325.61967894 Eh
Zero-point correction 0.218435 Eh
Thermal correction to Energy 0.236977 Eh
Thermal correction to Enthalpy 0.237921 Eh
Thermal correction to Gibbs Free Energy 0.169999 Eh
Sum of electronic and zero-point Energies -1325.401244 Eh
Sum of electronic and thermal Energies -1325.382702 Eh
Sum of electronic and thermal Enthalpies -1325.381758 Eh
Sum of electronic and thermal Free Energies -1325.449680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9346 -3.6920 3.4348 7.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3519 -139.1833 -124.0170 5.6818 15.4097 1.9751

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