GENERAL INFO

Title: 000132497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 8 O 2 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: -1488.73826239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9466 -1.0501 -5.0883 5.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6840 -134.6746 -144.3159 -14.9650 21.0187 4.5960

JOB |

Energies

Energy Value Units
SCF Done: -1488.73827523 Eh
Zero-point correction 0.276329 Eh
Thermal correction to Energy 0.299098 Eh
Thermal correction to Enthalpy 0.300042 Eh
Thermal correction to Gibbs Free Energy 0.222528 Eh
Sum of electronic and zero-point Energies -1488.461947 Eh
Sum of electronic and thermal Energies -1488.439178 Eh
Sum of electronic and thermal Enthalpies -1488.438233 Eh
Sum of electronic and thermal Free Energies -1488.515747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9228 -2.8191 4.3808 5.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7993 -132.7239 -146.7757 7.6402 23.2105 -0.0496

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