GENERAL INFO

Title: 000175827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 2 O 4 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: -1575.39614026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7328 -5.0886 -1.7322 8.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5830 -124.0545 -127.1291 5.6168 2.4287 -5.8971

JOB |

Energies

Energy Value Units
SCF Done: -1575.39615621 Eh
Zero-point correction 0.235642 Eh
Thermal correction to Energy 0.253745 Eh
Thermal correction to Enthalpy 0.254689 Eh
Thermal correction to Gibbs Free Energy 0.187029 Eh
Sum of electronic and zero-point Energies -1575.160515 Eh
Sum of electronic and thermal Energies -1575.142411 Eh
Sum of electronic and thermal Enthalpies -1575.141467 Eh
Sum of electronic and thermal Free Energies -1575.209127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3878 -3.9219 2.0643 8.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0588 -125.3692 -126.2207 -9.9465 0.9831 4.8452

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