GENERAL INFO

Title: 000251400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O2S
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: -1077.49573576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3681 7.5024 0.2456 7.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0581 -84.3612 -96.4028 -13.0321 -2.3588 -0.0411

JOB |

Energies

Energy Value Units
SCF Done: -1077.49573241 Eh
Zero-point correction 0.186140 Eh
Thermal correction to Energy 0.200560 Eh
Thermal correction to Enthalpy 0.201504 Eh
Thermal correction to Gibbs Free Energy 0.144251 Eh
Sum of electronic and zero-point Energies -1077.309592 Eh
Sum of electronic and thermal Energies -1077.295172 Eh
Sum of electronic and thermal Enthalpies -1077.294228 Eh
Sum of electronic and thermal Free Energies -1077.351481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6403 -7.4808 -0.3304 7.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2918 -86.6685 -96.3350 12.5284 2.4534 0.2853

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