GENERAL INFO

Title: 000208237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 1 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: -870.864288995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7932 -1.9358 1.1285 2.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3810 -73.4214 -69.9656 -0.0921 -0.0540 -1.0020

JOB |

Energies

Energy Value Units
SCF Done: -870.864300709 Eh
Zero-point correction 0.151273 Eh
Thermal correction to Energy 0.162433 Eh
Thermal correction to Enthalpy 0.163378 Eh
Thermal correction to Gibbs Free Energy 0.113333 Eh
Sum of electronic and zero-point Energies -870.713027 Eh
Sum of electronic and thermal Energies -870.701867 Eh
Sum of electronic and thermal Enthalpies -870.700923 Eh
Sum of electronic and thermal Free Energies -870.750968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5270 -2.0527 1.0767 2.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4038 -74.2048 -70.4092 0.0347 -0.3087 -0.4879

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