GENERAL INFO

Title: 000112997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 4 O 3 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: -1151.37562732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1365 0.8699 -0.7674 5.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4849 -106.1140 -100.4944 -0.9287 -2.8247 0.1536

JOB |

Energies

Energy Value Units
SCF Done: -1151.37562921 Eh
Zero-point correction 0.163600 Eh
Thermal correction to Energy 0.179047 Eh
Thermal correction to Enthalpy 0.179991 Eh
Thermal correction to Gibbs Free Energy 0.119784 Eh
Sum of electronic and zero-point Energies -1151.212029 Eh
Sum of electronic and thermal Energies -1151.196582 Eh
Sum of electronic and thermal Enthalpies -1151.195638 Eh
Sum of electronic and thermal Free Energies -1151.255845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1905 -0.6613 0.5924 5.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9369 -106.2187 -100.3506 -0.4435 4.3108 0.4217

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