GENERAL INFO

Title: 000051112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 O 3
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: -777.765130977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5139 2.0211 0.9833 2.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1172 -98.6325 -93.2839 -13.6278 -9.8639 -9.6496

JOB |

Energies

Energy Value Units
SCF Done: -777.765098915 Eh
Zero-point correction 0.225780 Eh
Thermal correction to Energy 0.240870 Eh
Thermal correction to Enthalpy 0.241815 Eh
Thermal correction to Gibbs Free Energy 0.180388 Eh
Sum of electronic and zero-point Energies -777.539319 Eh
Sum of electronic and thermal Energies -777.524228 Eh
Sum of electronic and thermal Enthalpies -777.523284 Eh
Sum of electronic and thermal Free Energies -777.584711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5280 -2.2377 0.0235 2.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8996 -104.5665 -86.7484 -16.2002 2.0437 4.5908

Report data Creative Commons License
This HTML file Creative Commons License