GENERAL INFO

Title: 000158268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 3 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: -953.280431970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5802 -2.9060 -1.9485 4.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7287 -80.0628 -83.5371 11.3537 8.0589 2.6924

JOB |

Energies

Energy Value Units
SCF Done: -953.280474684 Eh
Zero-point correction 0.220688 Eh
Thermal correction to Energy 0.234984 Eh
Thermal correction to Enthalpy 0.235928 Eh
Thermal correction to Gibbs Free Energy 0.179077 Eh
Sum of electronic and zero-point Energies -953.059786 Eh
Sum of electronic and thermal Energies -953.045490 Eh
Sum of electronic and thermal Enthalpies -953.044546 Eh
Sum of electronic and thermal Free Energies -953.101397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5052 3.0354 -1.8465 4.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8866 -80.2115 -83.9608 10.9541 -7.1584 -2.2546

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