GENERAL INFO

Title: 5H_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438864
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C8H14N3O7P
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1343.99167634 Eh

Spin

S^2

S**2 before annihilation = 0.7768

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3035 6.7988 0.1636 7.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2491 -86.0429 -91.5673 -5.7184 8.0185 -7.7203

JOB |

Energies

Energy Value Units
SCF Done: -1343.99167634 Eh
Zero-point correction 0.253174 Eh
Thermal correction to Energy 0.272990 Eh
Thermal correction to Enthalpy 0.273934 Eh
Thermal correction to Gibbs Free Energy 0.204521 Eh
Sum of electronic and zero-point Energies -1343.738502 Eh
Sum of electronic and thermal Energies -1343.718686 Eh
Sum of electronic and thermal Enthalpies -1343.717742 Eh
Sum of electronic and thermal Free Energies -1343.787156 Eh

Spin

S^2

S**2 before annihilation = 0.7768

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3035 6.7988 0.1636 7.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2491 -86.0429 -91.5673 -5.7184 8.0185 -7.7203

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