GENERAL INFO

Title: 000256600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O3S
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: -1305.81788652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7956 0.7113 -3.3735 5.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6062 -125.3150 -126.3995 0.9384 -19.9215 -6.3493

JOB |

Energies

Energy Value Units
SCF Done: -1305.81792222 Eh
Zero-point correction 0.226080 Eh
Thermal correction to Energy 0.246326 Eh
Thermal correction to Enthalpy 0.247270 Eh
Thermal correction to Gibbs Free Energy 0.172641 Eh
Sum of electronic and zero-point Energies -1305.591842 Eh
Sum of electronic and thermal Energies -1305.571596 Eh
Sum of electronic and thermal Enthalpies -1305.570652 Eh
Sum of electronic and thermal Free Energies -1305.645281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9930 3.2170 0.0094 5.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7347 -120.0770 -127.6752 18.6764 -2.7358 6.8621

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