GENERAL INFO

Title: 000114103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 32 N 4 O 4 P 2 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: -2113.43575320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5253 2.1915 -1.6489 2.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2054 -159.6701 -175.6727 11.0881 8.9068 -6.9939

JOB |

Energies

Energy Value Units
SCF Done: -2113.43563650 Eh
Zero-point correction 0.465745 Eh
Thermal correction to Energy 0.495402 Eh
Thermal correction to Enthalpy 0.496346 Eh
Thermal correction to Gibbs Free Energy 0.400681 Eh
Sum of electronic and zero-point Energies -2112.969892 Eh
Sum of electronic and thermal Energies -2112.940234 Eh
Sum of electronic and thermal Enthalpies -2112.939290 Eh
Sum of electronic and thermal Free Energies -2113.034955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5513 -2.4563 -1.2088 2.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2583 -158.0917 -178.2757 9.5325 -10.4189 3.0646

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