GENERAL INFO

Title: 000281307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5OS
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: -1133.64036274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0900 -1.2681 0.9906 6.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7593 -102.2361 -101.9178 9.4966 -5.5904 -1.5035

JOB |

Energies

Energy Value Units
SCF Done: -1133.64035937 Eh
Zero-point correction 0.208335 Eh
Thermal correction to Energy 0.224422 Eh
Thermal correction to Enthalpy 0.225366 Eh
Thermal correction to Gibbs Free Energy 0.160865 Eh
Sum of electronic and zero-point Energies -1133.432024 Eh
Sum of electronic and thermal Energies -1133.415937 Eh
Sum of electronic and thermal Enthalpies -1133.414993 Eh
Sum of electronic and thermal Free Energies -1133.479495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1177 1.3088 -0.7319 6.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7045 -102.8185 -101.3260 -10.1754 4.6394 -1.8105

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