GENERAL INFO

Title: 000280849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: CH7N2OPS
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: -965.909046755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0865 3.2113 -0.5837 3.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3278 -57.5503 -44.9332 6.6589 1.0993 -0.7680

JOB |

Energies

Energy Value Units
SCF Done: -965.909017353 Eh
Zero-point correction 0.097003 Eh
Thermal correction to Energy 0.106075 Eh
Thermal correction to Enthalpy 0.107020 Eh
Thermal correction to Gibbs Free Energy 0.063285 Eh
Sum of electronic and zero-point Energies -965.812015 Eh
Sum of electronic and thermal Energies -965.802942 Eh
Sum of electronic and thermal Enthalpies -965.801998 Eh
Sum of electronic and thermal Free Energies -965.845732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1114 -3.0801 1.0784 3.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0458 -57.1268 -45.0970 -6.0781 -0.0269 2.0107

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