GENERAL INFO

Title: 000156445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 4 O 1 S 1
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: -964.202566095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1773 -2.6612 0.2916 2.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9683 -77.3549 -83.3626 0.7389 1.0275 0.4712

JOB |

Energies

Energy Value Units
SCF Done: -964.202537108 Eh
Zero-point correction 0.173009 Eh
Thermal correction to Energy 0.186963 Eh
Thermal correction to Enthalpy 0.187908 Eh
Thermal correction to Gibbs Free Energy 0.129991 Eh
Sum of electronic and zero-point Energies -964.029528 Eh
Sum of electronic and thermal Energies -964.015574 Eh
Sum of electronic and thermal Enthalpies -964.014630 Eh
Sum of electronic and thermal Free Energies -964.072546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9577 2.7559 0.2021 2.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3818 -76.4313 -83.2158 0.4478 -1.0472 -0.3021

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