GENERAL INFO

Title: 000005323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 4 O 4 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: -1382.16365151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0569 5.0880 4.0959 7.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8047 -142.3176 -111.5788 -13.9972 -22.6760 -5.0080

JOB |

Energies

Energy Value Units
SCF Done: -1382.16365988 Eh
Zero-point correction 0.256586 Eh
Thermal correction to Energy 0.277898 Eh
Thermal correction to Enthalpy 0.278842 Eh
Thermal correction to Gibbs Free Energy 0.204913 Eh
Sum of electronic and zero-point Energies -1381.907074 Eh
Sum of electronic and thermal Energies -1381.885762 Eh
Sum of electronic and thermal Enthalpies -1381.884818 Eh
Sum of electronic and thermal Free Energies -1381.958747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9974 -5.1913 -4.0240 7.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1679 -130.1069 -129.0084 -26.5295 -9.7015 -7.7371

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