GENERAL INFO

Title: 000295877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N4S
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: -967.549460954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5121 -2.8074 0.5108 6.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3945 -81.6955 -93.9127 5.7234 0.7000 -0.6780

JOB |

Energies

Energy Value Units
SCF Done: -967.549477407 Eh
Zero-point correction 0.223492 Eh
Thermal correction to Energy 0.238807 Eh
Thermal correction to Enthalpy 0.239751 Eh
Thermal correction to Gibbs Free Energy 0.179007 Eh
Sum of electronic and zero-point Energies -967.325986 Eh
Sum of electronic and thermal Energies -967.310671 Eh
Sum of electronic and thermal Enthalpies -967.309726 Eh
Sum of electronic and thermal Free Energies -967.370471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4210 -2.9388 -0.7087 6.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4757 -82.5883 -93.9111 -5.9509 0.3938 0.6431

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