GENERAL INFO

Title: 000275231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O3
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: -887.167302244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9471 -2.9103 -2.1493 6.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5285 -100.4382 -106.7280 -0.1276 8.7492 0.1218

JOB |

Energies

Energy Value Units
SCF Done: -887.167276716 Eh
Zero-point correction 0.239491 Eh
Thermal correction to Energy 0.255578 Eh
Thermal correction to Enthalpy 0.256522 Eh
Thermal correction to Gibbs Free Energy 0.194992 Eh
Sum of electronic and zero-point Energies -886.927786 Eh
Sum of electronic and thermal Energies -886.911699 Eh
Sum of electronic and thermal Enthalpies -886.910755 Eh
Sum of electronic and thermal Free Energies -886.972285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8003 3.7595 -0.6153 6.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6184 -104.8605 -103.6290 -6.4591 -5.0020 -3.8333

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