GENERAL INFO

Title: 000178614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 2 O 3 P 1 S 1
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: -1311.08398707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9498 1.1615 2.1453 3.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3626 -88.6759 -111.4248 1.9165 -6.0799 -7.2027

JOB |

Energies

Energy Value Units
SCF Done: -1311.08392050 Eh
Zero-point correction 0.219132 Eh
Thermal correction to Energy 0.236671 Eh
Thermal correction to Enthalpy 0.237615 Eh
Thermal correction to Gibbs Free Energy 0.172355 Eh
Sum of electronic and zero-point Energies -1310.864788 Eh
Sum of electronic and thermal Energies -1310.847250 Eh
Sum of electronic and thermal Enthalpies -1310.846306 Eh
Sum of electronic and thermal Free Energies -1310.911565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7641 -0.6838 0.1311 3.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8323 -86.9953 -106.0439 2.8280 -13.8350 -1.9848

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