GENERAL INFO

Title: 000069433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 2 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: -1497.25801779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5097 -0.9342 -5.0541 9.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9903 -115.2778 -120.2812 -12.3388 0.0957 -9.7381

JOB |

Energies

Energy Value Units
SCF Done: -1497.25801716 Eh
Zero-point correction 0.198529 Eh
Thermal correction to Energy 0.216371 Eh
Thermal correction to Enthalpy 0.217315 Eh
Thermal correction to Gibbs Free Energy 0.150162 Eh
Sum of electronic and zero-point Energies -1497.059488 Eh
Sum of electronic and thermal Energies -1497.041647 Eh
Sum of electronic and thermal Enthalpies -1497.040702 Eh
Sum of electronic and thermal Free Energies -1497.107855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6183 3.3942 -3.6104 9.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8402 -106.0144 -124.6644 -2.5460 -12.3939 4.5083

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