GENERAL INFO

Title: 000103498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 4 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: -1142.58965252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5407 5.5678 -0.9255 8.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7784 -106.3160 -102.6263 -14.8707 2.5246 -7.6643

JOB |

Energies

Energy Value Units
SCF Done: -1142.58966586 Eh
Zero-point correction 0.241117 Eh
Thermal correction to Energy 0.258963 Eh
Thermal correction to Enthalpy 0.259907 Eh
Thermal correction to Gibbs Free Energy 0.194059 Eh
Sum of electronic and zero-point Energies -1142.348549 Eh
Sum of electronic and thermal Energies -1142.330703 Eh
Sum of electronic and thermal Enthalpies -1142.329759 Eh
Sum of electronic and thermal Free Energies -1142.395607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3231 4.6862 -3.5628 8.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9704 -113.0336 -97.2173 -11.6926 8.8111 -2.2729

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