GENERAL INFO

Title: 000135852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 N 1 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: -1453.37861660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6535 0.8891 1.8199 2.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3760 -126.1276 -118.2247 6.1407 -1.8453 2.7808

JOB |

Energies

Energy Value Units
SCF Done: -1453.37851502 Eh
Zero-point correction 0.363118 Eh
Thermal correction to Energy 0.388089 Eh
Thermal correction to Enthalpy 0.389033 Eh
Thermal correction to Gibbs Free Energy 0.302981 Eh
Sum of electronic and zero-point Energies -1453.015397 Eh
Sum of electronic and thermal Energies -1452.990426 Eh
Sum of electronic and thermal Enthalpies -1452.989482 Eh
Sum of electronic and thermal Free Energies -1453.075534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6485 2.0061 -0.2921 2.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8026 -117.4903 -127.7656 -0.1093 -4.8240 -0.1361

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