GENERAL INFO

Title: 000227048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O2S
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: -1007.31995198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5534 1.9143 -1.9331 3.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9194 -84.6410 -88.2203 -3.4917 3.8616 -10.2039

JOB |

Energies

Energy Value Units
SCF Done: -1007.32000829 Eh
Zero-point correction 0.201652 Eh
Thermal correction to Energy 0.216406 Eh
Thermal correction to Enthalpy 0.217350 Eh
Thermal correction to Gibbs Free Energy 0.158617 Eh
Sum of electronic and zero-point Energies -1007.118356 Eh
Sum of electronic and thermal Energies -1007.103602 Eh
Sum of electronic and thermal Enthalpies -1007.102658 Eh
Sum of electronic and thermal Free Energies -1007.161392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4755 -2.6788 0.6792 3.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9348 -77.8413 -95.8094 4.7465 -3.1431 -3.8997

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