GENERAL INFO

Title: 000223442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N4
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: -375.689693467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0425 2.1580 0.0049 2.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3557 -54.6563 -47.6997 5.0991 0.0135 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -375.689691975 Eh
Zero-point correction 0.128361 Eh
Thermal correction to Energy 0.136247 Eh
Thermal correction to Enthalpy 0.137191 Eh
Thermal correction to Gibbs Free Energy 0.095318 Eh
Sum of electronic and zero-point Energies -375.561331 Eh
Sum of electronic and thermal Energies -375.553445 Eh
Sum of electronic and thermal Enthalpies -375.552501 Eh
Sum of electronic and thermal Free Energies -375.594374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0101 -0.0362 -2.1580 2.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1152 -47.7011 -54.9189 0.0881 4.9135 -0.1045

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