GENERAL INFO

Title: 000075004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3 O 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: -509.689183623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7058 1.4896 0.1066 3.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1208 -59.7253 -66.0245 4.3852 1.0278 1.2617

JOB |

Energies

Energy Value Units
SCF Done: -509.689200191 Eh
Zero-point correction 0.132216 Eh
Thermal correction to Energy 0.142103 Eh
Thermal correction to Enthalpy 0.143048 Eh
Thermal correction to Gibbs Free Energy 0.096575 Eh
Sum of electronic and zero-point Energies -509.556984 Eh
Sum of electronic and thermal Energies -509.547097 Eh
Sum of electronic and thermal Enthalpies -509.546153 Eh
Sum of electronic and thermal Free Energies -509.592626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8378 1.1117 0.0039 3.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7809 -60.3878 -66.2530 4.9142 0.0419 0.0001

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