GENERAL INFO

Title: 000170039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 7 N 5
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: -315.600580697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3171 1.1638 0.6008 1.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6630 -29.5625 -35.9838 2.4862 1.9013 0.8100

JOB |

Energies

Energy Value Units
SCF Done: -315.600584545 Eh
Zero-point correction 0.106832 Eh
Thermal correction to Energy 0.114253 Eh
Thermal correction to Enthalpy 0.115197 Eh
Thermal correction to Gibbs Free Energy 0.076142 Eh
Sum of electronic and zero-point Energies -315.493753 Eh
Sum of electronic and thermal Energies -315.486331 Eh
Sum of electronic and thermal Enthalpies -315.485387 Eh
Sum of electronic and thermal Free Energies -315.524442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3104 1.2387 0.4458 1.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2942 -29.7891 -35.9911 2.7539 1.2286 -0.0985

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