GENERAL INFO

Title: 000050194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 5 O 5 S 2
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: -1947.54198870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6131 1.0659 -3.3516 4.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5454 -159.6802 -152.3480 -14.1852 -3.0422 3.2557

JOB |

Energies

Energy Value Units
SCF Done: -1947.54198403 Eh
Zero-point correction 0.262022 Eh
Thermal correction to Energy 0.286998 Eh
Thermal correction to Enthalpy 0.287942 Eh
Thermal correction to Gibbs Free Energy 0.203147 Eh
Sum of electronic and zero-point Energies -1947.279962 Eh
Sum of electronic and thermal Energies -1947.254987 Eh
Sum of electronic and thermal Enthalpies -1947.254042 Eh
Sum of electronic and thermal Free Energies -1947.338837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3937 3.0216 2.0840 4.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5613 -147.0704 -159.3559 12.0960 -15.6909 -2.0138

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