GENERAL INFO

Title: 000237848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClN5
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: -1157.97078920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9147 -0.7503 -1.6548 3.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2622 -109.2616 -97.2287 1.9770 4.0231 5.4204

JOB |

Energies

Energy Value Units
SCF Done: -1157.97079473 Eh
Zero-point correction 0.198610 Eh
Thermal correction to Energy 0.213618 Eh
Thermal correction to Enthalpy 0.214563 Eh
Thermal correction to Gibbs Free Energy 0.154963 Eh
Sum of electronic and zero-point Energies -1157.772185 Eh
Sum of electronic and thermal Energies -1157.757176 Eh
Sum of electronic and thermal Enthalpies -1157.756232 Eh
Sum of electronic and thermal Free Energies -1157.815832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8815 -1.8693 0.0413 3.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7926 -94.3340 -111.2335 -3.3544 -0.3655 -1.4788

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