GENERAL INFO

Title: 000235964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O2S
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: -1176.61144875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8860 9.3707 -0.5346 9.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3509 -120.2704 -105.3772 -9.1304 12.8248 7.9822

JOB |

Energies

Energy Value Units
SCF Done: -1176.61145026 Eh
Zero-point correction 0.233349 Eh
Thermal correction to Energy 0.251096 Eh
Thermal correction to Enthalpy 0.252040 Eh
Thermal correction to Gibbs Free Energy 0.186420 Eh
Sum of electronic and zero-point Energies -1176.378101 Eh
Sum of electronic and thermal Energies -1176.360355 Eh
Sum of electronic and thermal Enthalpies -1176.359410 Eh
Sum of electronic and thermal Free Energies -1176.425030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0984 -9.3200 0.6264 9.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7793 -117.9919 -105.8227 8.1532 -12.5818 8.0725

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