GENERAL INFO

Title: 000123139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 N 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: -94.4876920840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4761 -1.6776 -0.1244 2.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.3041 -11.5012 -13.6651 -2.1396 -0.1586 0.1613

JOB |

Energies

Energy Value Units
SCF Done: -94.4876943291 Eh
Zero-point correction 0.038777 Eh
Thermal correction to Energy 0.041707 Eh
Thermal correction to Enthalpy 0.042652 Eh
Thermal correction to Gibbs Free Energy 0.016805 Eh
Sum of electronic and zero-point Energies -94.448918 Eh
Sum of electronic and thermal Energies -94.445987 Eh
Sum of electronic and thermal Enthalpies -94.445043 Eh
Sum of electronic and thermal Free Energies -94.470889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2572 1.8516 0.0001 2.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8826 -12.2993 -13.6770 2.3583 0.0000 0.0000

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