GENERAL INFO

Title: 000215803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N4O2S
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: -1040.61033515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2713 0.4389 -1.6013 5.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3049 -95.1996 -88.3368 1.8821 -2.0407 3.5748

JOB |

Energies

Energy Value Units
SCF Done: -1040.61031105 Eh
Zero-point correction 0.200544 Eh
Thermal correction to Energy 0.215242 Eh
Thermal correction to Enthalpy 0.216186 Eh
Thermal correction to Gibbs Free Energy 0.158839 Eh
Sum of electronic and zero-point Energies -1040.409768 Eh
Sum of electronic and thermal Energies -1040.395069 Eh
Sum of electronic and thermal Enthalpies -1040.394125 Eh
Sum of electronic and thermal Free Energies -1040.451472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2774 0.9242 -1.3553 5.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8024 -96.5066 -86.4604 2.1596 -0.2963 0.2097

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